Related Experiment Video
Updated: Sep 9, 2025
Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
Computational screening of g-C3N4 supported transition metals single-atom catalysts for electrocatalytic NO reduction
Ruo-Ya Wang1, Haiyan Wang1, Chun Zhu1
1Guizhou Key Laboratory of Macrocyclic and Supramolecular Chemistry, School of Chemistry and Chemical Engineering, Guizhou University, Guiyang 550025, China.
Abstract:
Electrocatalytic nitric oxide reduction reaction (NORR) offers a promising approach for the efficient synthesis of ammonia (NH3). Density functional theory (DFT) study was conducted to investigate the activity and selectivity of NORR on transition metal (TM1-Cv-CN) single-atom catalysts (SACs) supported on graphitic carbon nitride. Initially, 13 stable SACs were screened based on thermodynamic and electrochemical stability. Subsequent analysis revealed that nine of these stable SACs could adsorb and activate NO molecules in the most stable N-terminal adsorption mode. Based on the stable N-terminal adsorption configuration on SACs, the possible reaction mechanisms for the electrocatalytic NO reduction to ammonia on nine SACs were studied. The results revealed that every elementary reaction in the most favorable path N-mixed-1 on Ti1-Cv-CN was exothermic, demonstrating its highest catalytic activity. Additionally, the competitive hydrogen evolution reaction (HER) was effectively suppressed on Ti1-Cv-CN, and the selectivity of the NH3 product was significantly higher compared to by-products such as N2O, N2, further confirming the excellent electrocatalytic NORR selectivity of Ti1-Cv-CN. Moreover, charge and bonding analysis indicated that Ti atom in Ti1-Cv-CN not only acts as an electron donor to promote NO activation but also serves as an electron channel for rapid charge transfer between adsorbed intermediates and other substrate atoms.
More Related Videos
08:40Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production
Published on: December 6, 2021
09:18Simple Methods for the Preparation of Non-noble Metal Bulk-electrodes for Electrocatalytic Applications
Published on: June 21, 2017
Related Concept Videos
02:17Reduction of Alkenes: Asymmetric Catalytic Hydrogenation
The metal catalyst used can be either heterogeneous or homogeneous. When hydrogenation of an alkene generates a chiral center, a pair of enantiomeric products is expected to form. However, an enantiomeric excess of one of the products can be facilitated using an enantioselective reaction or an...
02:24Reduction of Alkynes to cis-Alkenes: Catalytic Hydrogenation
Like alkenes, alkynes can be reduced to alkanes in the presence of transition metal catalysts such as Pt, Pd, or Ni. The reaction involves two sequential syn additions of hydrogen via a cis-alkene intermediate.
02:13Reduction of Alkenes: Catalytic Hydrogenation
Metals like palladium, platinum, and nickel are commonly used in their solid forms — fine powder on an inert surface. As these catalysts remain insoluble in the reaction mixture, they are referred to as heterogeneous catalysts.
The hydrogenation process takes place on the...